Molecule SMILES: O=CC1C2NC1C21CO1
Rotational constants A, B, C (GHz): 4.56681, 1.0547, 0.95552
Dipole moment mu (Debye): 2.6575
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1199.3638
Zero-point vibrational energy (Hartree): 0.123845
Internal energy at 0 K (Hartree): -437.783548
Internal energy at 298.15 K (Hartree): -437.776036
Enthalpy at 298.15 K (Hartree): -437.775092
Free energy at 298.15 K (Hartree): -437.815873
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1561.233606874
Atomization energy at 298.15 K (kcal/mol): -1570.740368224
Atomization enthalpy at 298.15 K (kcal/mol): -1579.630288227
Atomization free energy at 298.15 K (kcal/mol): -1451.7552491891