Molecule SMILES: CC12CC3C(O)C3C1N2
Rotational constants A, B, C (GHz): 3.18073, 1.4039, 1.30772
Dipole moment mu (Debye): 3.0795
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1070.2283
Zero-point vibrational energy (Hartree): 0.172527
Internal energy at 0 K (Hartree): -403.114017
Internal energy at 298.15 K (Hartree): -403.105987
Enthalpy at 298.15 K (Hartree): -403.105042
Free energy at 298.15 K (Hartree): -403.146003
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1904.5964915301
Atomization energy at 298.15 K (kcal/mol): -1917.3330417031
Atomization enthalpy at 298.15 K (kcal/mol): -1928.594318217
Atomization free energy at 298.15 K (kcal/mol): -1768.4195084221