Molecule SMILES: CC1CCCNC1=O
Rotational constants A, B, C (GHz): 2.92047, 2.04572, 1.28806
Dipole moment mu (Debye): 3.6911
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 970.4567
Zero-point vibrational energy (Hartree): 0.168012
Internal energy at 0 K (Hartree): -365.122167
Internal energy at 298.15 K (Hartree): -365.114341
Enthalpy at 298.15 K (Hartree): -365.113397
Free energy at 298.15 K (Hartree): -365.154355
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1813.558740828
Atomization energy at 298.15 K (kcal/mol): -1825.5341225841
Atomization enthalpy at 298.15 K (kcal/mol): -1836.203658111
Atomization free energy at 298.15 K (kcal/mol): -1686.6356329431