Molecule SMILES: N=C1OC2C1C21CCC1
Rotational constants A, B, C (GHz): 4.08403, 1.161, 1.1167
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1150.4244
Zero-point vibrational energy (Hartree): 0.148267
Internal energy at 0 K (Hartree): -401.905182
Internal energy at 298.15 K (Hartree): -401.897585
Enthalpy at 298.15 K (Hartree): -401.896641
Free energy at 298.15 K (Hartree): -401.937499
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1773.893269429
Atomization energy at 298.15 K (kcal/mol): -1785.124425511
Atomization enthalpy at 298.15 K (kcal/mol): -1795.200337524
Atomization free energy at 298.15 K (kcal/mol): -1651.294953572