Molecule SMILES: CCC12NC1C(=O)C2C
Rotational constants A, B, C (GHz): 2.822, 1.24341, 1.03802
Dipole moment mu (Debye): 4.0149
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1235.0751
Zero-point vibrational energy (Hartree): 0.1695
Internal energy at 0 K (Hartree): -403.130521
Internal energy at 298.15 K (Hartree): -403.121171
Enthalpy at 298.15 K (Hartree): -403.120227
Free energy at 298.15 K (Hartree): -403.164714
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1914.952900066
Atomization energy at 298.15 K (kcal/mol): -1926.8611383591
Atomization enthalpy at 298.15 K (kcal/mol): -1938.123042382
Atomization free energy at 298.15 K (kcal/mol): -1780.160829321