Molecule SMILES: CN1C2C1C1CC2CO1
Rotational constants A, B, C (GHz): 3.28603, 1.50144, 1.47732
Dipole moment mu (Debye): 2.4697
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1008.3197
Zero-point vibrational energy (Hartree): 0.17357
Internal energy at 0 K (Hartree): -403.112347
Internal energy at 298.15 K (Hartree): -403.105325
Enthalpy at 298.15 K (Hartree): -403.104381
Free energy at 298.15 K (Hartree): -403.143325
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1903.5485515
Atomization energy at 298.15 K (kcal/mol): -1916.9176307451
Atomization enthalpy at 298.15 K (kcal/mol): -1928.179534768
Atomization free energy at 298.15 K (kcal/mol): -1766.73903932