Molecule SMILES: CC1CC2OC2C2NC12
Rotational constants A, B, C (GHz): 2.82173, 1.60123, 1.20981
Dipole moment mu (Debye): 2.9282
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1076.1393
Zero-point vibrational energy (Hartree): 0.173086
Internal energy at 0 K (Hartree): -403.116572
Internal energy at 298.15 K (Hartree): -403.108903
Enthalpy at 298.15 K (Hartree): -403.107958
Free energy at 298.15 K (Hartree): -403.148423
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1906.1997770251
Atomization energy at 298.15 K (kcal/mol): -1919.162857947
Atomization enthalpy at 298.15 K (kcal/mol): -1930.424134461
Atomization free energy at 298.15 K (kcal/mol): -1769.938080202