Molecule SMILES: CC1CC23NC4C2NC134
Rotational constants A, B, C (GHz): 2.98395, 1.7533, 1.56997
Dipole moment mu (Debye): 1.5035
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 943.9086
Zero-point vibrational energy (Hartree): 0.160247
Internal energy at 0 K (Hartree): -381.88883
Internal energy at 298.15 K (Hartree): -381.881642
Enthalpy at 298.15 K (Hartree): -381.880697
Free energy at 298.15 K (Hartree): -381.919907
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1751.361303766
Atomization energy at 298.15 K (kcal/mol): -1763.7376637731
Atomization enthalpy at 298.15 K (kcal/mol): -1774.405944282
Atomization free energy at 298.15 K (kcal/mol): -1621.2473126161