Molecule SMILES: CC12CC1(O)C(=N)N2
Rotational constants A, B, C (GHz): 2.99997, 2.08381, 1.57492
Dipole moment mu (Debye): 2.9552
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 858.1128
Zero-point vibrational energy (Hartree): 0.12966
Internal energy at 0 K (Hartree): -379.882661
Internal energy at 298.15 K (Hartree): -379.874788
Enthalpy at 298.15 K (Hartree): -379.873844
Free energy at 298.15 K (Hartree): -379.91443
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1515.005018844
Atomization energy at 298.15 K (kcal/mol): -1524.2846219361
Atomization enthalpy at 298.15 K (kcal/mol): -1533.175169448
Atomization free energy at 298.15 K (kcal/mol): -1407.567320427