Molecule SMILES: OC1C2CCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.91981, 1.52076, 1.47312
Dipole moment mu (Debye): 3.4616
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 977.6111
Zero-point vibrational energy (Hartree): 0.150646
Internal energy at 0 K (Hartree): -439.11065
Internal energy at 298.15 K (Hartree): -439.103375
Enthalpy at 298.15 K (Hartree): -439.102431
Free energy at 298.15 K (Hartree): -439.142035
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1766.1504358781
Atomization energy at 298.15 K (kcal/mol): -1777.5830223491
Atomization enthalpy at 298.15 K (kcal/mol): -1787.658934362
Atomization free energy at 298.15 K (kcal/mol): -1642.7112579611