Molecule SMILES: CCC1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.70444, 1.44889, 1.05623
Dipole moment mu (Debye): 3.4895
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1181.3329
Zero-point vibrational energy (Hartree): 0.172454
Internal energy at 0 K (Hartree): -403.18705
Internal energy at 298.15 K (Hartree): -403.178608
Enthalpy at 298.15 K (Hartree): -403.177663
Free energy at 298.15 K (Hartree): -403.220177
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1950.4253563271
Atomization energy at 298.15 K (kcal/mol): -1962.9033727921
Atomization enthalpy at 298.15 K (kcal/mol): -1974.164649306
Atomization free energy at 298.15 K (kcal/mol): -1814.9643609881