Molecule SMILES: CC1CC11C=CC2NC12
Rotational constants A, B, C (GHz): 3.20271, 1.31135, 1.21479
Dipole moment mu (Debye): 1.3654
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1133.383
Zero-point vibrational energy (Hartree): 0.17218
Internal energy at 0 K (Hartree): -365.980968
Internal energy at 298.15 K (Hartree): -365.973011
Enthalpy at 298.15 K (Hartree): -365.972067
Free energy at 298.15 K (Hartree): -366.013168
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1957.7828993521
Atomization energy at 298.15 K (kcal/mol): -1970.5658851911
Atomization enthalpy at 298.15 K (kcal/mol): -1981.827789214
Atomization free energy at 298.15 K (kcal/mol): -1821.9962268421