Molecule SMILES: O=C1C2CC1C1NC1C2
Rotational constants A, B, C (GHz): 2.54311, 1.82109, 1.6453
Dipole moment mu (Debye): 4.2488
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 920.8771
Zero-point vibrational energy (Hartree): 0.15071
Internal energy at 0 K (Hartree): -401.935975
Internal energy at 298.15 K (Hartree): -401.92919
Enthalpy at 298.15 K (Hartree): -401.928245
Free energy at 298.15 K (Hartree): -401.966871
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1793.2161540661
Atomization energy at 298.15 K (kcal/mol): -1804.9568474561
Atomization enthalpy at 298.15 K (kcal/mol): -1815.03213196
Atomization free energy at 298.15 K (kcal/mol): -1669.7261479201