Molecule SMILES: O=C1C2NC2C11CC1
Rotational constants A, B, C (GHz): 3.14594, 2.30341, 1.59822
Dipole moment mu (Debye): 3.6722
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 810.7841
Zero-point vibrational energy (Hartree): 0.119063
Internal energy at 0 K (Hartree): -362.611384
Internal energy at 298.15 K (Hartree): -362.604629
Enthalpy at 298.15 K (Hartree): -362.603685
Free energy at 298.15 K (Hartree): -362.642252
Heat capacity at 298.15 K (cal/mol K): 25.937
Atomization energy at 0 K (kcal/mol): -1493.723051109
Atomization energy at 298.15 K (kcal/mol): -1502.816284028
Atomization enthalpy at 298.15 K (kcal/mol): -1511.113835535
Atomization free energy at 298.15 K (kcal/mol): -1392.713554888