Molecule SMILES: N=C1N2CC2CCC1=O
Rotational constants A, B, C (GHz): 2.59541, 1.80986, 1.16328
Dipole moment mu (Debye): 4.3077
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1030.8596
Zero-point vibrational energy (Hartree): 0.13801
Internal energy at 0 K (Hartree): -418.011064
Internal energy at 298.15 K (Hartree): -418.00363
Enthalpy at 298.15 K (Hartree): -418.002686
Free energy at 298.15 K (Hartree): -418.043079
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1691.731006023
Atomization energy at 298.15 K (kcal/mol): -1702.175265819
Atomization enthalpy at 298.15 K (kcal/mol): -1711.658181827
Atomization free energy at 298.15 K (kcal/mol): -1575.320556415