Molecule SMILES: CC12CCC1CC(=N)O2
Rotational constants A, B, C (GHz): 2.59468, 1.54469, 1.29788
Dipole moment mu (Debye): 3.2655
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1080.5165
Zero-point vibrational energy (Hartree): 0.171867
Internal energy at 0 K (Hartree): -403.175636
Internal energy at 298.15 K (Hartree): -403.167441
Enthalpy at 298.15 K (Hartree): -403.166496
Free energy at 298.15 K (Hartree): -403.208446
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1943.2629686011
Atomization energy at 298.15 K (kcal/mol): -1955.8959797891
Atomization enthalpy at 298.15 K (kcal/mol): -1967.157256303
Atomization free energy at 298.15 K (kcal/mol): -1807.6030529091