Molecule SMILES: CCC1(CC2NC12)C=O
Rotational constants A, B, C (GHz): 2.04029, 1.60863, 1.14278
Dipole moment mu (Debye): 1.4944
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1160.7443
Zero-point vibrational energy (Hartree): 0.169912
Internal energy at 0 K (Hartree): -403.111695
Internal energy at 298.15 K (Hartree): -403.102672
Enthalpy at 298.15 K (Hartree): -403.101728
Free energy at 298.15 K (Hartree): -403.1457
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1903.139415632
Atomization energy at 298.15 K (kcal/mol): -1915.252849368
Atomization enthalpy at 298.15 K (kcal/mol): -1926.514753391
Atomization free energy at 298.15 K (kcal/mol): -1768.229373195