Molecule SMILES: CC12CC1(C#C)C1NC21
Rotational constants A, B, C (GHz): 2.41974, 1.63335, 1.34274
Dipole moment mu (Debye): 1.9497
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1040.8945
Zero-point vibrational energy (Hartree): 0.146742
Internal energy at 0 K (Hartree): -364.721394
Internal energy at 298.15 K (Hartree): -364.713123
Enthalpy at 298.15 K (Hartree): -364.712178
Free energy at 298.15 K (Hartree): -364.753796
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -1795.2404981
Atomization energy at 298.15 K (kcal/mol): -1806.0493406251
Atomization enthalpy at 298.15 K (kcal/mol): -1816.124625129
Atomization free energy at 298.15 K (kcal/mol): -1672.9515441801