Molecule SMILES: CC1C2NC2C1CC=O
Rotational constants A, B, C (GHz): 3.0727, 1.13769, 0.96775
Dipole moment mu (Debye): 4.0724
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1261.8036
Zero-point vibrational energy (Hartree): 0.169989
Internal energy at 0 K (Hartree): -403.111539
Internal energy at 298.15 K (Hartree): -403.102519
Enthalpy at 298.15 K (Hartree): -403.101575
Free energy at 298.15 K (Hartree): -403.146117
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1903.041524228
Atomization energy at 298.15 K (kcal/mol): -1915.156840491
Atomization enthalpy at 298.15 K (kcal/mol): -1926.418744514
Atomization free energy at 298.15 K (kcal/mol): -1768.491044448